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(101.7 M)MPEG4
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3.320 Atomistic Computer Modeling of Materials, Spring 2005

something has gone horribly wrong 8-p
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This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and transport properties; and coarse-graining approaches and mesoscale models. The course employs case studies from industrial applications of advanced materials to nanotechnology. Several laboratories will give students direct experience with simulations of classical force fields, electronic-structure approaches, molecular dynamics, and Monte Carlo.

This course was also taught as part of the Singapore-MIT Alliance (SMA) programme as course number SMA 5107 (Atomistic Computer Modeling of Materials).


This movie is part of the collection: MIT OpenCourseWare

Audio/Visual: sound, color
Keywords: simulation; computer simulation; atomistic computer simulations; Density-functional theory; DFT; Hartree-Fock; total-energy pseudopotential; thermodynamics; thermodynamic ensembles; quantum mechanics; first-principles; Monte Carlo sampling; molecular dynamics; finite temperature; Free energies; phase transitions; Coarse-graining; mesoscale model; nanotube; alloy


Individual Files

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Lecture 1 101.7 MB
143.7 MB
Lecture 1 118.0 MB
Lecture 10 169.1 MB
196.5 MB
Lecture 10 152.5 MB
Lecture 11 165.1 MB
182.1 MB
Lecture 11 149.6 MB
Lecture 12 166.1 MB
152.4 MB
Lecture 12 149.4 MB
Lecture 13 150.5 MB
229.3 MB
Lecture 13 136.1 MB
Lecture 14 151.6 MB
203.2 MB
Lecture 14 137.9 MB
Lecture 15 154.7 MB
162.1 MB
Lecture 15 140.4 MB
Lecture 16 161.5 MB
184.0 MB
Lecture 16 146.1 MB
Lecture 17 160.1 MB
234.9 MB
Lecture 17 144.6 MB
Lecture 18 135.7 MB
148.6 MB
Lecture 18 129.5 MB
Lecture 19 124.6 MB
106.8 MB
Lecture 19 113.0 MB
Lecture 2 149.0 MB
159.3 MB
Lecture 2 140.6 MB
Lecture 3 164.5 MB
196.8 MB
Lecture 3 131.2 MB
Lecture 4 160.4 MB
150.3 MB
Lecture 4 146.0 MB
Lecture 5 164.3 MB
217.9 MB
Lecture 5 149.9 MB
Lecture 6 157.5 MB
178.5 MB
Lecture 6 144.4 MB
Lecture 7 161.2 MB
184.2 MB
Lecture 7 146.3 MB
Lecture 8 166.0 MB
188.3 MB
Lecture 8 150.4 MB
Lecture 9 148.1 MB
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Lecture 9 133.8 MB
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Lecture 1 4.7 KB
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Lecture 10 3.1 KB
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Lecture 11 4.8 KB
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Lecture 12 3.9 KB
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Lecture 13 5.2 KB
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Lecture 14 3.8 KB
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Lecture 15 5.9 KB
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Lecture 16 4.7 KB
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Lecture 17 6.7 KB
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Lecture 18 4.7 KB
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Lecture 19 3.3 KB
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Lecture 2 5.8 KB
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Lecture 3 3.6 KB
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Lecture 4 2.4 KB
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Lecture 5 4.6 KB
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Lecture 6 3.1 KB
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Lecture 7 3.8 KB
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Lecture 8 5.0 KB
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Lecture 9 5.2 KB
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Information FormatSize
MIT3.320S2005_files.xml Metadata [file]
MIT3.320S2005_meta.xml Metadata 1.9 KB
MIT3.320S2005_reviews.xml Metadata 174.0 B

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